GENERAL INFO

Title: 000032510
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/19499
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 6 H 12 F 3 N 1 O 1 Si 1
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -953.987368185 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
4.3682 2.9269 -1.1994 5.3932

Quadrupole moment

XX YY ZZ XY XZ YZ
-78.1984 -80.1126 -78.9129 -1.0100 0.8748 0.9262

JOB |

Energies

Energy Value Units
SCF Done: -953.987347765 Eh
Zero-point correction 0.177002 Eh
Thermal correction to Energy 0.192975 Eh
Thermal correction to Enthalpy 0.193919 Eh
Thermal correction to Gibbs Free Energy 0.133892 Eh
Sum of electronic and zero-point Energies -953.810346 Eh
Sum of electronic and thermal Energies -953.794373 Eh
Sum of electronic and thermal Enthalpies -953.793429 Eh
Sum of electronic and thermal Free Energies -953.853456 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.3798 3.1476 0.0378 5.3937

Quadrupole moment

XX YY ZZ XY XZ YZ
-79.9215 -80.4335 -78.4164 1.7671 0.0226 -0.0013

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